Np3GaFe5
Alexandria ALEXAlex-ID: agm072575995 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1203_spg1
NpGa2Fe GaFe3 NpFe
2024-09-24 09:28:16.695340
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072575995).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm072575995
data_agm072575995
_cell_length_a 4.27337
_cell_length_b 5.14713
_cell_length_c 6.46087
_cell_angle_alpha 82.98319
_cell_angle_beta 81.74051
_cell_angle_gamma 82.39118
_cell_volume 138.62547
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Np1 Np 0.20327 0.88716 0.24832 1.00000
Np2 Np 0.70365 0.70622 0.95175 1.00000
Np3 Np 0.82699 0.46958 0.46487 1.00000
Ga1 Ga 0.20512 0.06498 0.72040 1.00000
Fe1 Fe 0.63310 0.18554 0.91844 1.00000
Fe2 Fe 0.50684 0.27978 0.30791 1.00000
Fe3 Fe 0.75404 0.91376 0.56644 1.00000
Fe4 Fe 0.26332 0.56407 0.66980 1.00000
Fe5 Fe 0.07204 0.37426 0.04178 1.00000
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